2,5-dichloro-4-[5-[[3-chloro-4-hydroxy-5-(propanoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid

C19H13Cl3N6O5S — CID 135421374

IUPAC2,5-dichloro-4-[5-[[3-chloro-4-hydroxy-5-(propanoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid
SMILESCCC(=O)Nc1cc(/N=N/c2c(C#N)cnn2-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)cc(Cl)c1O
InChIInChI=1S/C19H13Cl3N6O5S/c1-2-17(29)25-14-4-10(3-13(22)18(14)30)26-27-19-9(7-23)8-24-28(19)15-5-12(21)16(6-11(15)20)34(31,32)33/h3-6,8,30H,2H2,1H3,(H,25,29)(H,31,32,33)/b27-26+
InChIKeyYNRZMOZIBPEMTH-CYYJNZCTSA-N
MW543.78 g/mol
LogP5.42
Rot. Bonds6

About 2,5-dichloro-4-[5-[[3-chloro-4-hydroxy-5-(propanoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid

2,5-dichloro-4-[5-[[3-chloro-4-hydroxy-5-(propanoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid (PubChem CID 135421374) has the molecular formula C19H13Cl3N6O5S and a molecular weight of 543.78 g/mol. Its IUPAC name is 2,5-dichloro-4-[5-[[3-chloro-4-hydroxy-5-(propanoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2,5-dichloro-4-[5-[[3-chloro-4-hydroxy-5-(propanoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid
PubChem CID135421374
Molecular FormulaC19H13Cl3N6O5S
Molecular Weight543.78 g/mol
Exact Mass541.97
IUPAC Name2,5-dichloro-4-[5-[[3-chloro-4-hydroxy-5-(propanoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid
SMILESCCC(=O)Nc1cc(/N=N/c2c(C#N)cnn2-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)cc(Cl)c1O
InChIInChI=1S/C19H13Cl3N6O5S/c1-2-17(29)25-14-4-10(3-13(22)18(14)30)26-27-19-9(7-23)8-24-28(19)15-5-12(21)16(6-11(15)20)34(31,32)33/h3-6,8,30H,2H2,1H3,(H,25,29)(H,31,32,33)/b27-26+
InChIKeyYNRZMOZIBPEMTH-CYYJNZCTSA-N
XLogP5.42
TPSA170.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.78
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-5-[[4-cyano-1-[2,5-dichloro-4-[[3-[[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]phenyl]pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]propanamide
CID 136830173
4-[5-[[2-acetamido-4-[ethyl(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-2,5-dichlorobenzenesulfonic acid
CID 23385944
(2R)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-chloro-5-[[4-cyano-1-(2-nitro-4-sulfamoylphenyl)pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]butanamide
CID 136715885
sodium 2,5-dichloro-4-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-(propanoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonate
CID 59944720
N-[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-pyrimidin-2-yloxyphenyl]acetamide
CID 58120875
3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methylbenzenesulfonic acid
CID 168523008
N-[3-chloro-5-[[(4-cyano-3-ethyl-1-phenylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]propanamide
CID 71813974
N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-5-yl]propanamide
CID 13373127
potassium 4-[3-chloro-2-hydroxy-5-(methyldiazenyl)anilino]-4-oxobutanoate
CID 168726153
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)propanamide
CID 59817322
N-[5-[[[1-(1,3-benzodioxol-5-yl)-4-cyano-3-methylpyrazol-5-yl]amino]methyl]-3-chloro-2-hydroxyphenyl]propanamide
CID 86582589
N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]butanamide
CID 13127718

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-[5-[[3-chloro-4-hydroxy-5-(propanoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid?
The IUPAC name of 2,5-dichloro-4-[5-[[3-chloro-4-hydroxy-5-(propanoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid (CID 135421374) is 2,5-dichloro-4-[5-[[3-chloro-4-hydroxy-5-(propanoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid.
What is the SMILES notation for 2,5-dichloro-4-[5-[[3-chloro-4-hydroxy-5-(propanoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid?
The canonical SMILES for 2,5-dichloro-4-[5-[[3-chloro-4-hydroxy-5-(propanoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid is CCC(=O)Nc1cc(/N=N/c2c(C#N)cnn2-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)cc(Cl)c1O.
What is the InChIKey of 2,5-dichloro-4-[5-[[3-chloro-4-hydroxy-5-(propanoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid?
The InChIKey is YNRZMOZIBPEMTH-CYYJNZCTSA-N. The full InChI is InChI=1S/C19H13Cl3N6O5S/c1-2-17(29)25-14-4-10(3-13(22)18(14)30)26-27-19-9(7-23)8-24-28(19)15-5-12(21)16(6-11(15)20)34(31,32)33/h3-6,8,30H,2H2,1H3,(H,25,29)(H,31,32,33)/b27-26+.
What are the key properties of 2,5-dichloro-4-[5-[[3-chloro-4-hydroxy-5-(propanoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid?
2,5-dichloro-4-[5-[[3-chloro-4-hydroxy-5-(propanoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid has a molecular weight of 543.78 g/mol, XLogP of 5.42, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-[5-[[3-chloro-4-hydroxy-5-(propanoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 135421374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).